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Interface and Defect Structure Workflows (2 sub-skills: grain-boundary, heterostructure)
Codex または Claude でインストール この Prompt をコピーして Codex、Claude、または他のアシスタントに貼り付けると、Skill ページを確認してインストールできます。
SOC 職業分類に基づく
| name | interface |
| description | Interface and Defect Structure Workflows (2 sub-skills: grain-boundary, heterostructure) |
| Skill | Path | Description |
|---|---|---|
| Grain Boundary | grain-boundary/SKILL.md | Construct CSL grain boundaries with pymatgen, relax with MACE, compute GB energies |
| Heterostructure | heterostructure/SKILL.md | Build lattice-matched heterostructures, relax with MACE, compute adhesion energy and interface properties |
pymatgen, ase, mace-torch, numpy, matplotlib.pw.x) with appropriate pseudopotentials.General-purpose research tools index: literature search, plotting, document creation, data analysis, symbolic math. READ THIS when performing non-computation tasks.
Electronic Structure Calculations (8 sub-skills: band-structure, convergence-testing, density-of-states, inverse-participation-ratio, projected-dos, scf-relax, spatially-resolved-dos, vasp-bands)
Structure Tools Skills (8 sub-skills: advanced-optimization, format-conversion, input-generation, pdf-analysis, structure-editing, structure-matching, symmetry-analysis, xrd-pattern)
Alloy Disorder Modeling (2 sub-skills: cluster-expansion, sqs-generation)
Catalysis and Electrochemistry Toolkit (6 sub-skills: band-center, imaginary-freq-correction, implicit-solvation, neb-analysis, reaction-kinetics, thermal-corrections)
Defects and Reactions (13 sub-skills: activation-relaxation-technique, adsorption-energy, configuration-coordinate, defect-thermodynamics, interstitial-defect, migration-barrier, neb-transition-state, point-defect, reaction-pathway,